Chemoinformaics analysis of Ohchinal
Molecular Weight | 588.697 | nRot | 6 |
Heavy Atom Molecular Weight | 548.377 | nRig | 36 |
Exact Molecular Weight | 588.272 | nRing | 7 |
Solubility: LogS | -4.86 | nHRing | 3 |
Solubility: LogP | 3.84 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 11 |
No. of Oxygen atom | 8 | No. of Arom Bond | 11 |
nHA | 8 | APOL | 91.5377 |
nHD | 0 | BPOL | 51.4123 |
QED | 0.242 |
Synth | 5.382 |
Natural Product Likeliness | 2.96 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.95 |
HIA | 0.012 |
CACO-2 | -5.063 |
MDCK | 0.0000394 |
BBB | 0.901 |
PPB | 0.932793 |
VDSS | 2.959 |
FU | 0.0563959 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.222 |
CYP2c9-inh | 0.263 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.412 |
CYP3a4-sub | 0.657 |
CL | 15.225 |
T12 | 0.009 |
hERG | 0.027 |
Ames | 0.013 |
ROA | 0.979 |
SkinSen | 0.044 |
Carcinogencity | 0.054 |
EI | 0.021 |
Respiratory | 0.967 |
NR-Aromatase | 0.896 |
Antiviral | Yes |
Prediction | 0.877191 |